[Wien] Different GGA+U results for different wien2k versions

[Chouaib AHMANI FERDI]

 Greetings Wien2k users,

I have some results of a compound from Wien2k_16.1 a long time ago with
GGA+U
When I tried the same calculations on the sam compound with  VERSION_17.1 I
found different results.
for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1
while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this
value is close to VASP results on the same structure same U value and
slightly different parameters
This remark is valid for another compound where the Version_17.1 gives band
gap closer to VASP results for the same value of U

Another issue is that when I try to calculate the Density Of States, some
low energy bands (below 8 eV) do not show, (maybe they are not calculated)
while Version_16.1 they were shown

Could someone explain ?

Sincerely,


C.Ferdi


-- 
-----------------------------------------------------
*AHMANI FERDI Chouaïb*
Laboratoire Matériaux Nanomatériaux
Nanomagnétisme et Enseignement des Sciences
École Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60
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